CID 474960

[4-(n-methoxalyl-l-prolyl-d-phenylalaninamido)phenoxy]acetyl-l-asparagyl-[(2s,3s)-3-amino-2-hydroxy-4-phenylbutyryl]-n-tert-butyl-l-proline amide

Structural Information

Molecular Formula
C48H60N8O12
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)COC3=CC=C(C=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@@H]5CCCN5C(=O)C(=O)OC)O
InChI
InChI=1S/C48H60N8O12/c1-48(2,3)54-44(63)37-18-12-23-55(37)45(64)40(59)33(25-29-13-7-5-8-14-29)52-42(61)35(27-38(49)57)51-39(58)28-68-32-21-19-31(20-22-32)50-41(60)34(26-30-15-9-6-10-16-30)53-43(62)36-17-11-24-56(36)46(65)47(66)67-4/h5-10,13-16,19-22,33-37,40,59H,11-12,17-18,23-28H2,1-4H3,(H2,49,57)(H,50,60)(H,51,58)(H,52,61)(H,53,62)(H,54,63)/t33-,34-,35-,36-,37-,40-/m0/s1
InChIKey
CNEYNDBJRRCCFB-KOMDZNNPSA-N
Compound name
methyl 2-[(2S)-2-[[(2S)-1-[4-[2-[[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

940.43304 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.44032 288.4
[M+Na]+ 963.42226 289.1
[M-H]- 939.42576 294.0
[M+NH4]+ 958.46686 291.5
[M+K]+ 979.39620 286.4
[M+H-H2O]+ 923.43030 262.0
[M+HCOO]- 985.43124 291.4
[M+CH3COO]- 999.44689 293.6
[M+Na-2H]- 961.40771 315.0
[M]+ 940.43249 326.8
[M]- 940.43359 326.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.